3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

C13H18BrClN2O — CID 119291405

IUPAC3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCl.NCCC(=O)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O.ClH/c14-11-4-1-3-10(9-11)12-5-2-8-16(12)13(17)6-7-15;/h1,3-4,9,12H,2,5-8,15H2;1H
InChIKeyQOXPNCLDKJFMFN-UHFFFAOYSA-N
MW333.66 g/mol
LogP2.88
Rot. Bonds3

About 3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119291405) has the molecular formula C13H18BrClN2O and a molecular weight of 333.66 g/mol. Its IUPAC name is 3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
PubChem CID119291405
Molecular FormulaC13H18BrClN2O
Molecular Weight333.66 g/mol
Exact Mass332.03
IUPAC Name3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCl.NCCC(=O)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O.ClH/c14-11-4-1-3-10(9-11)12-5-2-8-16(12)13(17)6-7-15;/h1,3-4,9,12H,2,5-8,15H2;1H
InChIKeyQOXPNCLDKJFMFN-UHFFFAOYSA-N
XLogP2.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
2-(2-aminoethoxy)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]ethanone
CID 79473592
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 60947846
1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 52532817
N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 52500706
2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 79813601
N-[6-[2-(3-bromophenyl)pyrrolidin-1-yl]-6-oxohexyl]acetamide
CID 60536010
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 55945610
3-amino-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124509659
4-amino-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 119288514
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (CID 119291405) is 3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is Cl.NCCC(=O)N1CCCC1c1cccc(Br)c1.
What is the InChIKey of 3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is QOXPNCLDKJFMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O.ClH/c14-11-4-1-3-10(9-11)12-5-2-8-16(12)13(17)6-7-15;/h1,3-4,9,12H,2,5-8,15H2;1H.
What are the key properties of 3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 333.66 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119291405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).